High Pressure Theoretical Studies of Actinide Dioxides |
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| Authors: | Sa Li Rajeev Ahuja Börje Johansson |
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| Affiliation: | 1. Condensed Matter Theory Group, Department of Physics , Uppsala University , BOX 530, Uppsala , S-751 21 , Sweden;2. Applied Materials Physics, Department of Materials Science and Engineering , Royal Institute of Technology , Brinellvgen 23, Stockholm , SE-100 44 , Sweden |
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| Abstract: | Actinide dioxides (ThO 2 , UO 2 , Pu 2 etc.) compounds have the CaF 2 -type structure at ambient pressure and temperature. Under high pressure, they exist in the PbCl 2 -type structure, belonging to space group Pnma [1]. We have studied crystal structures under high pressure in actinide dioxides by means of first-principles self-consistent total-energy calculations with the non-local Perdew, Burke and Ernzerhof (PBE) exchange correlation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. The atomic equilibrium volume, bulk modulus and transition pressure for actinide dioxides were calculated, covering the full pressure range for which the mentioned experiments have been done [2]. |
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| Keywords: | High Pressure Phase Transition Actinide Dioxides Transition Pressure Bulk Modulus |
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